Cycloprothrin_CONF30_gas

Title:	Cycloprothrin_CONF30_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454813
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C26H21Cl2NO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

54
Cycloprothrin_CONF30_gas
Cl	-2.992137	-3.106171	-1.023496
Cl	-4.232267	-0.595138	-1.760328
O	-1.770609	1.036308	0.621460
O	-1.854133	1.594004	-1.541386
O	2.024833	-3.135477	2.700826
O	3.025705	2.265716	-0.057244
N	-2.262464	2.483918	3.551120
C	-1.547703	-0.710577	-0.915623
C	-2.729394	-1.452498	-1.508409
C	-1.566413	-1.139936	-2.362430
C	-0.639275	-1.390269	0.053122
C	-1.746183	0.762091	-0.690083
C	0.704649	-1.572068	-0.260927
C	-1.087359	-1.800387	1.300767
C	1.574068	-2.152386	0.641704
C	-0.228660	-2.389846	2.214561
C	-1.764439	2.401776	0.987414
C	1.114271	-2.573041	1.888788
C	-0.444066	3.081967	0.687201
C	-2.042990	2.425841	2.425470
C	0.709497	2.336414	0.514899
C	-0.406882	4.465893	0.580691
C	1.618226	-3.607684	3.969052
C	1.888590	2.983658	0.172352
C	0.789612	5.101933	0.297188
C	1.941951	4.363555	0.072389
C	2.817641	-4.230263	4.643868
C	3.018115	1.323579	-1.043341
C	2.153980	1.370714	-2.131974
C	3.959393	0.307256	-0.938079
C	2.245473	0.393928	-3.113363
C	4.040146	-0.657651	-1.928241
C	3.182965	-0.623617	-3.020112
H	-0.919511	-1.961701	-2.640415
H	-1.684066	-0.368434	-3.112183
H	1.087293	-1.251890	-1.222512
H	-2.124632	-1.662241	1.576036
H	2.617076	-2.283222	0.386450
H	-0.623462	-2.695112	3.173335
H	-2.569745	2.942647	0.476998
H	0.709714	1.258002	0.624368
H	-1.310394	5.047834	0.714196
H	1.224307	-2.784261	4.576633
H	0.816804	-4.348811	3.863346
H	0.820715	6.180115	0.219151
H	2.873702	4.848059	-0.187225
H	3.206610	-5.066758	4.064452
H	2.534182	-4.604960	5.627045
H	3.617743	-3.503436	4.779205
H	1.415628	2.156100	-2.225953
H	4.621526	0.281724	-0.082603
H	1.574301	0.438769	-3.961175
H	4.777399	-1.445116	-1.841745
H	3.249113	-1.379208	-3.790930

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C9	1.743218
Cl2	C9	1.748473
O3	C17	1.413670
O3	C12	1.340126
O4	C12	1.195177
O5	C23	1.413048
O5	C18	1.343452
O6	C24	1.364253
O6	C28	1.363843
N7	C20	1.148316
C8	C10	1.509288
C8	C9	1.515993
C8	C11	1.491874
C8	C12	1.503002
C9	C10	1.476337
C10	H35	1.082214
C10	H34	1.082153
C11	C13	1.392052
C11	C14	1.387658
C13	C15	1.381087
C13	H36	1.083317
C14	H37	1.082032
C14	C16	1.385585
C15	H38	1.081729
C15	C18	1.394124
C16	H39	1.080881
C16	C18	1.393970
C17	C20	1.464983
C17	C19	1.515313
C17	H40	1.096168
C19	C22	1.388517
C19	C21	1.384285
C21	H41	1.083954
C21	C24	1.387993
C22	C25	1.384384
C22	H42	1.082965
C23	C27	1.510489
C23	H43	1.096518
C23	H44	1.096686
C24	C26	1.384542
C25	H45	1.081450
C25	C26	1.386947
C26	H46	1.081806
C27	H49	1.089384
C27	H47	1.089378
C27	H48	1.089671
C28	C30	1.389243
C28	C29	1.390709
C29	C31	1.387662
C29	H50	1.082048
C30	C32	1.384914
C30	H51	1.082086
C31	C33	1.386717
C31	H52	1.082251
C32	C33	1.388560
C32	H53	1.082185
C33	H54	1.081413

Total SCF energy

	Value	Units
Total Energy	-2279.52942161	Eh
Nuclear Repulsion	3788.41960411	Eh
Electronic Energy	-6067.94902572	Eh
One Electron Energy	-10658.68111883	Eh
Two Electron Energy	4590.73209311	Eh
Potential Energy	-4552.03813231	Eh
Kinetic Energy	2272.50871071	Eh
Virial Ratio	2.00308941
Dispersion correction	-0.035360293	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.01004	-33.97320	1.03684
y	-4.76720	4.44182	-0.32539
z	13.40165	-13.94184	-0.54018
μ [Debye]			3.08461

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2279.52942161	Eh
Final Single Point Energy	-2279.5647819
Nuclear Repulsion	3788.41960411	Eh
Dispersion correction	-0.035360293	Eh

Report data

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